3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide

C46H39N11O3 — CID 157458948

IUPAC3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide
SMILESC[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1cccc(C(=O)Nc2ccccc2)c1.C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1cccc(C(=O)O)c1
InChIInChI=1S/C26H22N6O.C20H17N5O2/c1-18(19-8-7-9-20(16-19)25(33)30-21-10-3-2-4-11-21)29-26-27-15-14-24(31-26)32-17-28-22-12-5-6-13-23(22)32;1-13(14-5-4-6-15(11-14)19(26)27)23-20-21-10-9-18(24-20)25-12-22-16-7-2-3-8-17(16)25/h2-18H,1H3,(H,30,33)(H,27,29,31);2-13H,1H3,(H,26,27)(H,21,23,24)/t18-;13-/m00/s1
InChIKeyBTRRXKKRRVCSDC-ROYHHRPWSA-N
MW793.89 g/mol
LogP8.93
Rot. Bonds11

About 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide

3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide (PubChem CID 157458948) has the molecular formula C46H39N11O3 and a molecular weight of 793.89 g/mol. Its IUPAC name is 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide
PubChem CID157458948
Molecular FormulaC46H39N11O3
Molecular Weight793.89 g/mol
Exact Mass793.32
IUPAC Name3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide
SMILESC[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1cccc(C(=O)Nc2ccccc2)c1.C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1cccc(C(=O)O)c1
InChIInChI=1S/C26H22N6O.C20H17N5O2/c1-18(19-8-7-9-20(16-19)25(33)30-21-10-3-2-4-11-21)29-26-27-15-14-24(31-26)32-17-28-22-12-5-6-13-23(22)32;1-13(14-5-4-6-15(11-14)19(26)27)23-20-21-10-9-18(24-20)25-12-22-16-7-2-3-8-17(16)25/h2-18H,1H3,(H,30,33)(H,27,29,31);2-13H,1H3,(H,26,27)(H,21,23,24)/t18-;13-/m00/s1
InChIKeyBTRRXKKRRVCSDC-ROYHHRPWSA-N
XLogP8.93
TPSA177.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.89
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide with MolForge

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Related Compounds

4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]carbamoyl}-2-(5-carbamimidoyl-1H-indol-3-yl)ethyl)benzoic acid
CID 10325481
3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762169
4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
1-{1-[4-(2-Butyl-4-methyl-benzoimidazol-1-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293817
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
3-[4-[2-[3-(2-Methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid
CID 54583051
2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
US10214537, Example 13
CID 132210105
2-[4-[[2-Ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511490
2-[5-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511757
2-[4-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515239

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide?
The IUPAC name of 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide (CID 157458948) is 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide?
The canonical SMILES for 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide is C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1cccc(C(=O)Nc2ccccc2)c1.C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide?
The InChIKey is BTRRXKKRRVCSDC-ROYHHRPWSA-N. The full InChI is InChI=1S/C26H22N6O.C20H17N5O2/c1-18(19-8-7-9-20(16-19)25(33)30-21-10-3-2-4-11-21)29-26-27-15-14-24(31-26)32-17-28-22-12-5-6-13-23(22)32;1-13(14-5-4-6-15(11-14)19(26)27)23-20-21-10-9-18(24-20)25-12-22-16-7-2-3-8-17(16)25/h2-18H,1H3,(H,30,33)(H,27,29,31);2-13H,1H3,(H,26,27)(H,21,23,24)/t18-;13-/m00/s1.
What are the key properties of 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide?
3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide has a molecular weight of 793.89 g/mol, XLogP of 8.93, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide is sourced from PubChem (CID 157458948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).